3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 97 0 1 0 0 0 0 0999 V2000
-7.0780 1.9043 0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5741 0.6084 0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7838 -0.4821 -1.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 0.4547 -0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4592 0.4958 -0.4357 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0060 1.1181 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 -0.8706 0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2823 -0.7932 -0.4229 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8544 -0.9925 0.2964 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0035 1.3870 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 0.3518 0.7059 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9013 1.4522 -1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1877 -2.0899 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6616 -1.9160 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5368 1.4345 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8060 -0.5089 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -0.0569 0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1309 -1.9918 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3842 1.2981 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2240 0.8960 -0.6860 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3204 -1.4801 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 -1.4517 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5604 0.8747 2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 0.8732 1.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6395 -1.5821 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1688 -0.6177 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7336 0.2916 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 2.2773 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 0.1638 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.3447 -0.0451 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3794 -0.5527 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8873 0.2744 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0662 0.5326 -2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0791 -1.9302 -1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6658 1.5578 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5989 -0.5853 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 0.6422 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9945 2.1995 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5240 -0.8402 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 -1.1595 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0168 1.0974 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 2.4156 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3080 1.2755 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7206 2.4917 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 -2.9964 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1021 -2.2342 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1875 -2.8581 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 -1.7130 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1007 1.3696 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 2.4363 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 -0.1327 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 -3.0231 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 -2.0045 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7410 2.2493 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4980 0.5509 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2852 0.8874 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6370 -1.4957 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -2.1371 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0827 -0.8481 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8864 -2.4884 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 -1.4374 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3242 0.1552 2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 1.1018 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 1.8082 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 0.9482 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4666 -1.5474 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3939 -2.5925 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7127 -1.4335 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0597 -1.6428 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5434 0.0295 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2135 -0.3305 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3630 2.7487 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7769 -0.6818 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3893 0.9516 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1943 2.2617 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 2.8486 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1125 2.8583 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 1.1466 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 -0.5274 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7706 -1.2685 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7253 0.4356 -3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2343 1.5368 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0298 0.4735 -2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6490 -2.0945 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 -2.0519 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3827 -2.7238 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6646 1.3443 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7595 2.1551 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1546 2.1830 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6638 -0.0683 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6066 -0.8571 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0558 -1.5214 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 72 1 0 0 0 0
2 30 1 0 0 0 0
2 32 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 39 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 40 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 29 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
29 30 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
30 31 1 0 0 0 0
30 80 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
36 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C33H56O3/c1-21(10-13-26-28(4,5)36-29(6,7)35-26)22-14-16-31(9)24-12-11-23-27(2,3)25(34)15-17-32(23)20-33(24,32)19-18-30(22,31)8/h21-26,34H,10-20H2,1-9H3/t21-,22-,23+,24+,25+,26+,30-,31+,32-,33+/m1/s1
4.3 InChlKey
NHOVENLMJPWCSK-YKTJEFOOSA-N
4.4 Canonical SMILES
CC(CCC1C(OC(O1)(C)C)(C)C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CC[C@H]1C(OC(O1)(C)C)(C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
